3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide

C18H22N2O2 — CID 138989894

IUPAC3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide
SMILESCC(C)=CC(=O)NC1CCCN(/C=C/c2ccccc2)C1=O
InChIInChI=1S/C18H22N2O2/c1-14(2)13-17(21)19-16-9-6-11-20(18(16)22)12-10-15-7-4-3-5-8-15/h3-5,7-8,10,12-13,16H,6,9,11H2,1-2H3,(H,19,21)/b12-10+
InChIKeyTUILJXOIOFNOER-ZRDIBKRKSA-N
MW298.39 g/mol
LogP2.73
Rot. Bonds4

About 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide

3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide (PubChem CID 138989894) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide
PubChem CID138989894
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide
SMILESCC(C)=CC(=O)NC1CCCN(/C=C/c2ccccc2)C1=O
InChIInChI=1S/C18H22N2O2/c1-14(2)13-17(21)19-16-9-6-11-20(18(16)22)12-10-15-7-4-3-5-8-15/h3-5,7-8,10,12-13,16H,6,9,11H2,1-2H3,(H,19,21)/b12-10+
InChIKeyTUILJXOIOFNOER-ZRDIBKRKSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide (CID 138989894) is 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide is CC(C)=CC(=O)NC1CCCN(/C=C/c2ccccc2)C1=O.
What is the InChIKey of 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide?
The InChIKey is TUILJXOIOFNOER-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-14(2)13-17(21)19-16-9-6-11-20(18(16)22)12-10-15-7-4-3-5-8-15/h3-5,7-8,10,12-13,16H,6,9,11H2,1-2H3,(H,19,21)/b12-10+.
What are the key properties of 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide?
3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide has a molecular weight of 298.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-oxo-1-[(E)-2-phenylethenyl]piperidin-3-yl]but-2-enamide is sourced from PubChem (CID 138989894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).